Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003254

Phytochemical name: Isodihydroagarofuran

Synonymous chemical names:
(3R,5aR,9S,9aS)-2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methanobenzo[b]oxepine, dihydroagarofuran, Dihydroagarofuran

External chemical identifiers:
CID:CID_10775429, CID:CID_521889, ZINC:ZINC000033902852

---

Chemical structure information

SMILES:
C[C@H]1CCC[C@@]2([C@@]31C[C@H](C(O3)(C)C)CC2)C

InChI:
InChI=1S/C15H26O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h11-12H,5-10H2,1-4H3/t11-,12+,14-,15-/m0/s1

InChIKey:
HVAVUZLEYSAYGE-NEBZKDRISA-N

DeepSMILES:
C[C@H]CCC[C@@][C@]6C[C@H]CO5)C)C))CC6)))))C

Functional groups:
COC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC23CC(CCC2C1)CO3

Scaffold Graph/Node level:
C1CCC23CC(CCC2C1)CO3

Scaffold Graph level:
C1CCC23CCC(CCC2C1)C3

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Agarofuran sesquiterpenoids, Eudesmane sesquiterpenoids

NP-Likeness score: 3.082

---

Chemical structure download